Quantum-chemical modeling of the mechanism of Fe(III) extraction from hydrochloric acid solution using hydrophobic eutectic solvents based on 1-octanol has been carried out. It was found that the reaction pathway differs significantly depending on whether the inert component is a donor or acceptor of hydrogen bonding in the dimer with octanol. Based on the evaluation of hydrogen bonding strength, it is shown that weaker interaction between the components simplifies the extraction process according to the proposed mechanism. In addition, according to the results of Born-Oppenheimer molecular dynamics simulations, intermolecular interactions between the components have an influence on the macrokinetics of the process: a strong interaction between the inert component and octanol leads to enhanced aggregation in the organic phase.
V.E. Maltseva (Wed,) studied this question.